NWCHEM

Category(ies): Computational Chemistry

Author / Distributor: Developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).

Description:

NWCHEM is a computational chemistry package.

altix: not available on altix

inQuiry: not available at inQuiry

pcluster: Running Program | Documentation | Installation | System

Running Program:

Use the command nwchemsub to submit a NWchem job to the batch queue. Usage:

pcluster> nwchemsub nprocs nhours parameter_file

where nprocs is the number of processors, nhours is the maximum runtime in hours per processor, and parameter_file is the name of your input parameter file.

Note:

Maximum allowed number of processors per job is 32.
Maximum cputime per processor for a 1 processor job is 240 hours.
Maximum cputime per processor for a 2 to 8 processor job is 96 hours.
Maximum cputime per processor for a 9 to 32 processor job is 24 hours.

For example, to submit a job using 4 processors, using a maximum of 24 hours of cputime per processor, and a parameter file called test.nw, type:

pcluster> nwchemsub 4 24 test.nw

The standard output of the job will be saved into a file called test.nw.output in the example above.

Type nwchemsub at your pcluster login prompt to get more information about the maximum number of processors and cputime that you can request per job.

Documentation: http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

Installation:

Compiled with the IBM compilers, using MPI (not the default TCGMSG).
Installed in /usr/local/nwchem/

System: Unix (AIX)

rcluster,IOB: not available on rcluster, IOB